N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine

C13H13BrF3N3O — CID 62690854

IUPACN-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C13H13BrF3N3O/c1-7(2)18-6-11-19-12(20-21-11)9-4-3-8(14)5-10(9)13(15,16)17/h3-5,7,18H,6H2,1-2H3
InChIKeyNKSFUGHZIKVUSI-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.02
Rot. Bonds4

About N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine

N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine (PubChem CID 62690854) has the molecular formula C13H13BrF3N3O and a molecular weight of 364.17 g/mol. Its IUPAC name is N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
PubChem CID62690854
Molecular FormulaC13H13BrF3N3O
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC NameN-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C13H13BrF3N3O/c1-7(2)18-6-11-19-12(20-21-11)9-4-3-8(14)5-10(9)13(15,16)17/h3-5,7,18H,6H2,1-2H3
InChIKeyNKSFUGHZIKVUSI-UHFFFAOYSA-N
XLogP4.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine with MolForge

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Related Compounds

1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63352077
N-[[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 107333671
(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899765
4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79193603
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62690337
3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine
CID 63511106
N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 62716626
N-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 106818714
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103083454
N-[[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 104788961
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 107333428
2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62957572

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine (CID 62690854) is N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine is CC(C)NCc1nc(-c2ccc(Br)cc2C(F)(F)F)no1.
What is the InChIKey of N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The InChIKey is NKSFUGHZIKVUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O/c1-7(2)18-6-11-19-12(20-21-11)9-4-3-8(14)5-10(9)13(15,16)17/h3-5,7,18H,6H2,1-2H3.
What are the key properties of N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine has a molecular weight of 364.17 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 62690854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).